摘要
Electronic structure of SmCo7-xHfx compound is calculated by using the multi-scattering Xα method. It is shown that a few of electrons can transfer to the Sm 5d orbital due to orbital hybridization between Sm and Co atoms. The 3d-5d coupling is stronger, which is the main reason to result in the long-range ferromagnetic order between Sm and Co atoms in SmCo7-xHfx. According to the Stoner criterion, the result of spin-unpolarized calculation for the Sm5Co32Hf2 duster could lead to a better understanding of why the ferromagnetic SmCo7-xHfx is a stable phase. For the Sm5Co32Hf2 duster the Fermi level is situated at the overall maximum of the density of states. Moreover the duster wavefunctions at EF are antibonding and hence highly localized in real space, which would lead to a large value for the duster Stoner integral. Thus a rationalization for the magnetic stability of SmCo7-xHfx has been obtained.
Electronic structure of SmCo7-xHfx compound is calculated by using the multi-scattering Xα method. It is shown that a few of electrons can transfer to the Sm 5d orbital due to orbital hybridization between Sm and Co atoms. The 3d-5d coupling is stronger, which is the main reason to result in the long-range ferromagnetic order between Sm and Co atoms in SmCo7-xHfx. According to the Stoner criterion, the result of spin-unpolarized calculation for the Sm5Co32Hf2 duster could lead to a better understanding of why the ferromagnetic SmCo7-xHfx is a stable phase. For the Sm5Co32Hf2 duster the Fermi level is situated at the overall maximum of the density of states. Moreover the duster wavefunctions at EF are antibonding and hence highly localized in real space, which would lead to a large value for the duster Stoner integral. Thus a rationalization for the magnetic stability of SmCo7-xHfx has been obtained.
基金
Supported by the National High-Technology Research and Development Programme of China under Grant No 2002AA324050, and the Natural Science Foundation of Shandong Province under Grant Nos Y2002D9 and Y2004A10.
